1-(3-chlorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 57860
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: C1=CC(=O)N(C1=O)c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)N1C(=O)C=CC1=O
• InChI: InChI=1S/C10H6ClNO2/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(12)14/h1-6H
• InChIKey: QDEQBRUNBFJJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(3-chlorophenyl)pyrrole-2,5-dione
• Synonyms: 1-(3-Chlorophenyl)-1H-pyrrole-2,5-dione; 1-(-3-Chlorophenyl)maleimide; 1-(3-Chloro-phenyl)-pyrrole-2,5-dione

Database IDs

• CAS Number: 1204-35-9
• MDL Number: MFCD00022570
• PubChem SID: 162062623
• PubChem CID: 248003

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8497754
• LogD (pH = 7.4): 1.8497763
• Log P: 1.8497763
• Molar Refractivity: 52.8305 cm^3
• Polarizability: 19.89656 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.142

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%